ChemSpider 2D Image | Diethyl 2,2'-(2H-tetrazole-2,5-diyl)diacetate | C9H14N4O4

Diethyl 2,2'-(2H-tetrazole-2,5-diyl)diacetate

  • Molecular FormulaC9H14N4O4
  • Average mass242.232 Da
  • Monoisotopic mass242.101501 Da
  • ChemSpider ID500067

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(5-Ethoxycarbonylmethyl-tetrazol-2-yl)-acetic acid ethyl ester
2,2'-(2H-Tétrazole-2,5-diyl)diacétate de diéthyle [French] [ACD/IUPAC Name]
2H-Tetrazole-2,5-diacetic acid, diethyl ester [ACD/Index Name]
Diethyl 2,2'-(2H-tetrazole-2,5-diyl)diacetate [ACD/IUPAC Name]
Diethyl-2,2'-(2H-tetrazol-2,5-diyl)diacetat [German] [ACD/IUPAC Name]
ethyl 2-[5-(2-ethoxy-2-oxoethyl)-2H-1,2,3,4-tetrazol-2-yl]acetate
ethyl 2-{5-[(ethoxycarbonyl)methyl]-1,2,3,4-tetraazol-2-yl}acetate
MFCD02647362

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2351/0099319 [DBID]
BAS 04842277 [DBID]
ChemDiv2_002310 [DBID]
EU-0052627 [DBID]
MLS000113334 [DBID]
SMR000109235 [DBID]
ZINC00086812 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 383.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 185.5±30.7 °C
Index of Refraction: 1.567
Molar Refractivity: 58.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.47
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.45
ACD/KOC (pH 5.5): 45.44
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.45
ACD/KOC (pH 7.4): 45.44
Polar Surface Area: 96 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 179.8±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000131  (Modified Grain method)
    Subcooled liquid VP: 0.000668 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2942
       log Kow used: -0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6339e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.419E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.42  (KowWin est)
  Log Kaw used:  -8.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0353
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8694  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8876  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7723
   Biowin6 (MITI Non-Linear Model):   0.8358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9768
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0891 Pa (0.000668 mm Hg)
  Log Koa (Koawin est  ): 7.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E-005 
       Octanol/air (Koa) model:  1.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00122 
       Mackay model           :  0.00269 
       Octanol/air (Koa) model:  0.00127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0683 E-12 cm3/molecule-sec
      Half-Life =     2.629 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  218.7
      Log Koc:  2.340 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.052E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.799  days   
  Kb Half-Life at pH 7:     197.994  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.328E+006  hours   (2.637E+005 days)
    Half-Life from Model Lake : 6.903E+007  hours   (2.876E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00339         63.1         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

Click to predict properties on the Chemicalize site


Advertisement